CID 4635707

1,3-dimethyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula

C₅H₇ClN₂O₂S

SMILES

CC1=NN(C=C1S(=O)(=O)Cl)C

InChI

InChI=1S/C5H7ClN2O2S/c1-4-5(11(6,9)10)3-8(2)7-4/h3H,1-2H3

InChIKey

AFFSTQSBJFQGPY-UHFFFAOYSA-N

Compound name

1,3-dimethylpyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 234
Patents: 193.99167 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	194.998946	135.9
[M+Na]+	216.980888	148.5
[M-H]-	192.984394	138.4
[M+NH4]+	212.025493	156.6
[M+K]+	232.954828	145.2
[M+H-H2O]+	176.988930	131.1
[M+HCOO]-	238.989871	149.2
[M+CH3COO]-	253.005521	177.4
[M+Na-2H]-	214.966336	138.9
[M]+	193.99112142	141.5
[M]-	193.99221858	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe